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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2017	5_d_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	lanl2dz; 6-31+g(d)	-2450.24885820; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_LANL2TZ	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311G*	-4849.42706564; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_TZP	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-311G*	-51770.8995212; Eh
	16-Jul-2018	OAcH	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-229.086275769; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Mdiss-H2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-560.75470259; eV
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water Gdiss_H2O-op2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-560.84205795; eV
	29-Sep-2017	6major_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-4183.38024263; Eh
	29-Sep-2017	TSminor_d_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.82106378; Eh
	29-Sep-2017	5_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-2450.25305125; Eh
	29-Sep-2017	4_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	lanl2dz; 6-31+g(d)	-2529.39739093; Eh

Results 1121-1130 of 2450 (Search time: 0.001 seconds).